mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
45 lines
1.5 KiB
C++
Executable File
45 lines
1.5 KiB
C++
Executable File
//
|
|
// Copyright (C) 2003-2006 Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#ifndef _RD_SUBGRAPHUTILS_H_
|
|
#define _RD_SUBGRAPHUTILS_H_
|
|
|
|
#include "Subgraphs.h"
|
|
#include <boost/tuple/tuple.hpp>
|
|
|
|
namespace RDKit{
|
|
class ROMol;
|
|
|
|
//typedef DiscrimTuple PathDiscrimTuple;
|
|
typedef boost::tuples::tuple<double,double,double> PathDiscrimTuple;
|
|
PathDiscrimTuple CalcPathDiscriminators(const ROMol &mol,const PATH_TYPE &path,
|
|
bool useBO=true);
|
|
PATH_LIST uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb,
|
|
bool useBO=true,double tol=1e-8);
|
|
|
|
// Return the list of bond that connect a list of atoms
|
|
// ASSUMPTION: the atoms specified in the list are connected
|
|
PATH_TYPE bondListFromAtomList(const ROMol &mol, const PATH_TYPE atomIds);
|
|
|
|
// create a new molecule object from a part of molecule "mol". The part of
|
|
// of the molecule is specified as a list of bonds in "path".
|
|
// the optional argument "useQuery" will set all the bond and atoms in the
|
|
// the new molecule to "QueryAtoms" and "QueryBonds" instead of regular Atoms and Bonds
|
|
// atomIdxMap provides a mapping between the atomsIds in mol to the atomIds in
|
|
// the newly created sub-molecule (the molecule that is returned)
|
|
ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path,
|
|
bool useQuery,
|
|
std::map<int,int> &atomIdxMap);
|
|
|
|
// same as PathToSubmol above except for a bunch of optional arguments
|
|
ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path,
|
|
bool useQuery=false);
|
|
|
|
|
|
}
|
|
|
|
|
|
#endif
|